TOPS-MODE approach to predict mutagenicity in dental monomers

Abstract The TOPological Sub-Strutural Molecular Design (TOPS-MODE) approach has been introduced for the study of mutagenic properties. The mutagenicity of 23 dental monomers was studied with this approach obtaining a good quantitative structure–toxicity model. For the comparison were involved four different weights in the diagonal entries of the bond matrix for selecting the best TOPS-MODE model. TOPS-MODE was used to derive the contribution of different fragments to the toxicity of studied compounds.

[1]  Milan Randic,et al.  Orthogonal molecular descriptors , 1991 .

[2]  Milan Randic,et al.  Resolution of ambiguities in structure-property studies by use of orthogonal descriptors , 1991, J. Chem. Inf. Comput. Sci..

[3]  Davor Juretic,et al.  The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors , 1995, J. Chem. Inf. Comput. Sci..

[4]  Kurt Varmuza,et al.  Pattern recognition in chemistry , 1980 .

[5]  A. Atkinson,et al.  In vitro conversion of environmental estrogenic chemical bisphenol A to DNA binding metabolite(s). , 1995, Biochemical and biophysical research communications.

[6]  Bruce R. Kowalski,et al.  31 Pattern recognition in chemistry , 1982, Classification, Pattern Recognition and Reduction of Dimensionality.

[7]  Ernesto Estrada,et al.  Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs, 1. Definition and Applications to the Prediction of Physical Properties of Alkanes , 1996, J. Chem. Inf. Comput. Sci..

[8]  Ernesto Estrada,et al.  Quantitative Structure-Toxicity Relationships Using Tops-Mode. 2. Neurotoxicity of a Non-Congeneric Series of Solvents , 2001, SAR and QSAR in environmental research.

[9]  Milan Randic,et al.  Fitting of nonlinear regressions by orthogonalized power series , 1993, J. Comput. Chem..

[10]  K Tuppurainen,et al.  Frontier orbital energies, hydrophobicity and steric factors as physical QSAR descriptors of molecular mutagenicity. A review with a case study: MX compounds. , 1999, Chemosphere.

[11]  Ernesto Estrada,et al.  Edge Adjacency Relationships and a Novel Topological Index Related to Molecular Volume , 1995, J. Chem. Inf. Comput. Sci..

[12]  E Uriarte,et al.  Quantitative Structure–Toxicity Relationships Using Tops-Mode. 1. Nitrobenzene Toxicity to Tetrahymena Pyriformis , 2001, SAR and QSAR in environmental research.

[13]  Ernesto Estrada,et al.  Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of - and -Cyclodextrin with Benzene Derivatives , 2001, J. Chem. Inf. Comput. Sci..

[14]  Ernesto Estrada,et al.  A novel approach for the virtual screening and rational design of anticancer compounds. , 2000, Journal of medicinal chemistry.

[15]  A. Balaban,et al.  Topological Indices and Related Descriptors in QSAR and QSPR , 2003 .

[16]  Ramón García-Domenech,et al.  Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach , 1998, Journal of computer-aided molecular design.

[17]  J Devillers.  New trends in (Q)SAR modeling with topological indices. , 2000, Current opinion in drug discovery & development.

[18]  Humberto González Díaz,et al.  Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach , 2000, J. Chem. Inf. Comput. Sci..

[19]  Ernesto Estrada,et al.  Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 3. Molecules Containing Cycles , 1998, J. Chem. Inf. Comput. Sci..

[20]  H. W. Titus,et al.  Radiopacity of tantalum oxide nanoparticle filled resins. , 1999, Dental materials : official publication of the Academy of Dental Materials.

[21]  Jason A. Morrill,et al.  Quantum mechanical quantitative structure activity relationships to avoid mutagenicity in dental monomers , 2001, Journal of biomaterials science. Polymer edition.

[22]  Milan Randić,et al.  Correlation of enthalphy of octanes with orthogonal connectivity indices , 1991 .

[23]  E Estrada,et al.  In silico studies for the rational discovery of anticonvulsant compounds. , 2000, Bioorganic & medicinal chemistry.

[24]  A. Balaban,et al.  Vertex- and Edge-Weighted Molecular Graphs and Derived Structural Descriptors , 2000 .

[25]  Ernesto Estrada,et al.  Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs, 2. Molecules Containing Heteroatoms and QSAR Applications , 1997, J. Chem. Inf. Comput. Sci..

[26]  Ernesto Estrada,et al.  Modelling the diamagnetic susceptibility of organic compounds by a sub-structural graph-theoretical approach , 1998 .

[27]  E Estrada,et al.  Modeling chromatographic parameters by a novel graph theoretical sub-structural approach. , 1999, Journal of chromatography. A.

[28]  Douglas J. Klein,et al.  Hierarchical orthogonalization of descriptors , 1997 .